[3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone

C16H18ClN3OS — CID 139028758

IUPAC[3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2C3CCC2CC(n2cc(Cl)cn2)C3)c1
InChIInChI=1S/C16H18ClN3OS/c1-10-4-15(22-9-10)16(21)20-12-2-3-13(20)6-14(5-12)19-8-11(17)7-18-19/h4,7-9,12-14H,2-3,5-6H2,1H3
InChIKeyKTKOAJKEYRHOIY-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.91
Rot. Bonds2

About [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone

[3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone (PubChem CID 139028758) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone
PubChem CID139028758
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name[3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone
SMILESCc1csc(C(=O)N2C3CCC2CC(n2cc(Cl)cn2)C3)c1
InChIInChI=1S/C16H18ClN3OS/c1-10-4-15(22-9-10)16(21)20-12-2-3-13(20)6-14(5-12)19-8-11(17)7-18-19/h4,7-9,12-14H,2-3,5-6H2,1H3
InChIKeyKTKOAJKEYRHOIY-UHFFFAOYSA-N
XLogP3.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone with MolForge

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Related Compounds

(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-methylthiophen-2-yl)methanone
CID 90590795
(2,4-dimethoxyphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154884017
(3-fluoro-4-pyridinyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154883958
(3-fluoro-4-methoxyphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154884029
[3-(4-bromopyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(1,3-thiazol-4-yl)methanone
CID 139028781
8-(3-chloro-4-methylphenyl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154884108
(2-ethylsulfanylphenyl)-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 154583779
1-[3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]pent-4-en-1-one
CID 154831146
4-(4-chloropyrazol-1-yl)cyclohexane-1-carbaldehyde
CID 155374177
ethyl 7-[4-(4-chloropyrazol-1-yl)piperidin-1-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 146279032
8-[(2-chlorophenyl)methylsulfonyl]-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154831363
8-(5-chlorothiophen-2-yl)sulfonyl-3-(4-methylpyrazol-1-yl)-8-azabicyclo[3.2.1]octane
CID 154583813

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone?
The IUPAC name of [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone (CID 139028758) is [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone is Cc1csc(C(=O)N2C3CCC2CC(n2cc(Cl)cn2)C3)c1.
What is the InChIKey of [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone?
The InChIKey is KTKOAJKEYRHOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-10-4-15(22-9-10)16(21)20-12-2-3-13(20)6-14(5-12)19-8-11(17)7-18-19/h4,7-9,12-14H,2-3,5-6H2,1H3.
What are the key properties of [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone?
[3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone has a molecular weight of 335.86 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloropyrazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methylthiophen-2-yl)methanone is sourced from PubChem (CID 139028758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).